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The role of single-particle density in chemistry

Anjuli S. Bamzai and B. M. Deb*

Anjuli S. Bamzai and B. M. Deb*

  • Department of Chemistry, Indian Institute of Technology, Powai, Bombay 400 076, India

  • *Author to whom correspondence should be addressed.
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Rev. Mod. Phys. 53, 95 – Published 1 January, 1981Erratum Rev. Mod. Phys. 53, 593 (1981)

DOI: https://doi.org/10.1103/RevModPhys.53.95

Abstract

The definition, properties, and applications of the single-particle (electron) density ρ(r) are discussed in this review. Since the discovery of Hohenberg-Kohn theorem, which gave a theoretical justification for considering ρ(r), rather than the wave function, for studying both nondegenerate and degenerate ground states of many-electron systems, ρ(r) has been acquiring increasing attention. The quantum subspace concept of Bader et al. has further highlighted ρ(r) since a rigorous decomposition of the three-dimensional (3D) space of a molecule into quantum subspaces or virial fragments is possible, the boundaries of such subspaces being defined solely in terms of ρ(r). Further, ρ(r) is a very useful tool for studying various chemical phenomena. The successes and drawbacks of earlier models, such as Thomas-Fermi-Dirac, incorporating ρ(r) are examined. The applications of ρ(r) to a host of properties—such as chemical binding, molecular geometry, chemical reactivity, transferability, and correlation energy—are reviewed. There has been a recent trend in attempting to bypass the Schrödinger equation and directly consider single-particle densities and reduced density matrices, since most information of physical and chemical interest are encoded in these quantities. This approach, although beset with problems such as N-representability, and although unsuccessful at present, is likely to yield fresh concepts as well as shed new light on earlier ideas. Since charge density in 3D space is a fundamental quantum-mechanical observable, directly obtainable from experiment, and since its use in conjunction with density-functional theory and quantum fluid dynamics would provide broadly similar approaches in nuclear physics, atomic-molecular physics, and solid-state physics, it is not unduly optimistic to say that ρ(r) may be the unifying link between the microscopic world and our perception of it.

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Erratum: The role of single-particle density in chemistry

Anjuli S. Bamzai and B. M. Deb
Rev. Mod. Phys. 53, 593 (1981)

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Rev. Mod. Phys. 53, 95– Published 1 January, 1981

    © 1981 American Physical Society

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